ID: ALA424130

Max Phase: Preclinical

Molecular Formula: C16H14Cl2N2O5S

Molecular Weight: 417.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1cc(Cl)ccc1Cl

Standard InChI:  InChI=1S/C16H14Cl2N2O5S/c17-10-1-4-13(18)14(8-10)26(24,25)20-6-5-9-7-11(21)2-3-12(9)15(20)16(22)19-23/h1-4,7-8,15,21,23H,5-6H2,(H,19,22)

Standard InChI Key:  QMIAXILIKVOPKK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 417.27

Molecular Weight (Monoisotopic): 416.0000

AlogP: 2.49

#Rotatable Bonds: 3

Polar Surface Area: 106.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.60

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -0.82

References

1. Ma D, Wu W, Yang G, Li J, Li J, Ye Q..  (2004)  Tetrahydroisoquinoline based sulfonamide hydroxamates as potent matrix metalloproteinase inhibitors.,  14  (1): [PMID:14684295] [10.1016/j.bmcl.2003.10.026]

2. Verma RP, Hansch C..  (2007)  Matrix metalloproteinases (MMPs): chemical-biological functions and (Q)SARs.,  15  (6): [PMID:17275314] [10.1016/j.bmc.2007.01.011]

3. Baidya SK, Banerjee S, Adhikari N, Jha T..  (2022)  Selective Inhibitors of Medium-Size S1' Pocket Matrix Metalloproteinases: A Stepping Stone of Future Drug Discovery.,  65  (16.0): [PMID:35969157] [10.1021/acs.jmedchem.1c01855]

Source

Source(1):

• Scientific Literature